3-{5-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 719471
• 分子式: C16H19N5O5
• 平均质量: 361.35256
• 单一同位素质量: 361.13861873
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H19N5O5/c1-19-15(25)10(8-17-16(19)26)6-13(22)20-4-5-21-12(9-20)7-11(18-21)2-3-14(23)24/h7-8H,2-6,9H2,1H3,(H,17,26)(H,23,24)
• InChIKey: YINJJVQYBGIRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8453493
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2770064
• LogD (pH = 7.4): -4.857665
• Log P: -1.6142857
• 摩尔折射率: 100.0144 cm^3
• 极化性: 33.71871 Å^3
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.28
• 极化表面积: 130.29 Å^2
• 可自由旋转的化学键: 5